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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiH2 (silicon dihydride)

Experimental Electron Affinity is 1.123 ± 0.022 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G3 1.109
G3B3 1.106
G4 1.082
CBS-Q 1.054

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -5.540 0.411 0.240 0.517 0.348 0.336 0.573 0.477 0.465 0.349 0.457 0.335 0.436 0.552 0.631 0.623 0.619
density functional LSDA -4.427 -0.762 1.270 1.504 1.390 1.390 1.718 1.595 1.602 1.392   1.362 1.523   1.762 1.754  
SVWN   1.393     1.390   1.718                    
BLYP -4.943 0.644 0.523 0.771 0.656 0.651 1.035 0.873 0.873 0.653   0.621 0.783        
B1B95 -4.794 2.619 0.647 0.894 0.758 0.758 1.041 0.834 0.915 0.752   0.732 0.840   1.078 1.063  
B3LYP -4.762 0.854 0.720 0.969 0.839 0.834 1.160 1.028 1.027 0.833 1.005 0.810 0.949 1.089 1.204 1.190 1.185
B3LYPultrafine         0.839                     1.189  
B3PW91 -4.649 1.034 0.900 1.115 0.991 0.988 1.238 1.137 1.136 0.987   0.967 1.084        
mPW1PW91 -4.662 1.053 0.898 1.116 1.008 1.004 1.254 1.150 1.129 0.985   0.982 1.094        
M06-2X         0.752                        
PBEPBE -4.771 0.942 0.821 1.045 0.936 0.934 1.249 1.110 1.110 0.936   0.902 1.042        
PBE1PBE         0.978                        
HSEh1PBE         0.965                        
TPSSh         0.971   1.205           1.040        
Moller Plesset perturbation MP2 -5.752 0.399 0.310 0.538 0.450 0.451 0.746 0.616 0.631 0.642 0.653 0.548 0.788   1.001 1.048  
MP2=FULL   0.398     0.447 0.448 0.741 0.613 0.627     0.546          
MP3         0.428                        
MP3=FULL         0.424   0.720                    
MP4   0.346     0.418                        
B2PLYP         0.638                        
Configuration interaction CID         0.385     0.554                  
CISD         0.387                        
Quadratic configuration interaction QCISD   0.324     0.387 0.381 0.677 0.561 0.564     0.490 0.767        
QCISD(T)         0.392             0.499 0.802        
Coupled Cluster CCD   0.324     0.384 0.381 0.675 0.558       0.482 0.745        
CCSD         0.386                        
CCSD(T)                       0.498 0.802        
CCSD(T)=FULL         0.389                        

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.532 0.349 0.637 0.502 0.443 0.342
density functional B3LYP 1.041 0.903 1.114 0.999 0.917 0.783
Moller Plesset perturbation MP2 0.540 0.511 0.681 0.675 0.406 0.323
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.